4-[[methyl-[(1-propan-2-ylpyrazol-3-yl)methyl]amino]methyl]benzoic acid

C16H21N3O2 — CID 64771327

IUPAC4-[[methyl-[(1-propan-2-ylpyrazol-3-yl)methyl]amino]methyl]benzoic acid
SMILESCC(C)n1ccc(CN(C)Cc2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C16H21N3O2/c1-12(2)19-9-8-15(17-19)11-18(3)10-13-4-6-14(7-5-13)16(20)21/h4-9,12H,10-11H2,1-3H3,(H,20,21)
InChIKeyJAWHFBJNQNDNPB-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.79
Rot. Bonds6

About 4-[[methyl-[(1-propan-2-ylpyrazol-3-yl)methyl]amino]methyl]benzoic acid

4-[[methyl-[(1-propan-2-ylpyrazol-3-yl)methyl]amino]methyl]benzoic acid (PubChem CID 64771327) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 4-[[methyl-[(1-propan-2-ylpyrazol-3-yl)methyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[methyl-[(1-propan-2-ylpyrazol-3-yl)methyl]amino]methyl]benzoic acid
PubChem CID64771327
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name4-[[methyl-[(1-propan-2-ylpyrazol-3-yl)methyl]amino]methyl]benzoic acid
SMILESCC(C)n1ccc(CN(C)Cc2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C16H21N3O2/c1-12(2)19-9-8-15(17-19)11-18(3)10-13-4-6-14(7-5-13)16(20)21/h4-9,12H,10-11H2,1-3H3,(H,20,21)
InChIKeyJAWHFBJNQNDNPB-UHFFFAOYSA-N
XLogP2.79
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[methyl-[(1-propan-2-ylpyrazol-3-yl)methyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[methyl-[(1-propan-2-ylpyrazol-3-yl)methyl]amino]methyl]benzoic acid (CID 64771327) is 4-[[methyl-[(1-propan-2-ylpyrazol-3-yl)methyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[methyl-[(1-propan-2-ylpyrazol-3-yl)methyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[methyl-[(1-propan-2-ylpyrazol-3-yl)methyl]amino]methyl]benzoic acid is CC(C)n1ccc(CN(C)Cc2ccc(C(=O)O)cc2)n1.
What is the InChIKey of 4-[[methyl-[(1-propan-2-ylpyrazol-3-yl)methyl]amino]methyl]benzoic acid?
The InChIKey is JAWHFBJNQNDNPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-12(2)19-9-8-15(17-19)11-18(3)10-13-4-6-14(7-5-13)16(20)21/h4-9,12H,10-11H2,1-3H3,(H,20,21).
What are the key properties of 4-[[methyl-[(1-propan-2-ylpyrazol-3-yl)methyl]amino]methyl]benzoic acid?
4-[[methyl-[(1-propan-2-ylpyrazol-3-yl)methyl]amino]methyl]benzoic acid has a molecular weight of 287.36 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[methyl-[(1-propan-2-ylpyrazol-3-yl)methyl]amino]methyl]benzoic acid is sourced from PubChem (CID 64771327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).